MMsINC Database Search


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MMsINC code: MMs00680307

Type: Neutral
Formula: C₁₆H₁₁ClN₂OS₂

SMILES:

Clc1ccc(cc1)CN1C(=O)/C(/SC1=S)=C/c1ncccc1

InChI:

InChI=1/C16H11ClN2OS2/c17-12-6-4-11(5-7-12)10-19-15(20)14(22-16(19)21)9-13-3-1-2-8-18-13/h1-9H,10H2/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8907 kcal/mol

Physical Properties
Molecular Weight: 346.862 g/mol	logS: -5.63492	SlogP: 4.4028	Reactive groups: 0

Topological Properties
Globularity: 0.0891736	Sterimol/B1: 3.38017	Sterimol/B2: 4.41548	Sterimol/B3: 4.45039
Sterimol/B4: 6.44656	Sterimol/L: 16.2265

Surface and Volume Properties
Accessible surface: 554.339	Positive charged surface: 249.687	Negative charged surface: 304.652	Volume: 299
Hydrophobic surface: 415.285	Hydrophilic surface: 139.054

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.